2-methylfuran;(4-methylphenyl)boronic acid

C12H15BO3 — CID 159728108

IUPAC2-methylfuran;(4-methylphenyl)boronic acid
SMILESCc1ccc(B(O)O)cc1.Cc1ccco1
InChIInChI=1S/C7H9BO2.C5H6O/c1-6-2-4-7(5-3-6)8(9)10;1-5-3-2-4-6-5/h2-5,9-10H,1H3;2-4H,1H3
InChIKeyNAWRHKREWJXZQY-UHFFFAOYSA-N
MW218.06 g/mol
LogP1.26
Rot. Bonds1

About 2-methylfuran;(4-methylphenyl)boronic acid

2-methylfuran;(4-methylphenyl)boronic acid (PubChem CID 159728108) has the molecular formula C12H15BO3 and a molecular weight of 218.06 g/mol. Its IUPAC name is 2-methylfuran;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Name2-methylfuran;(4-methylphenyl)boronic acid
PubChem CID159728108
Molecular FormulaC12H15BO3
Molecular Weight218.06 g/mol
Exact Mass218.11
IUPAC Name2-methylfuran;(4-methylphenyl)boronic acid
SMILESCc1ccc(B(O)O)cc1.Cc1ccco1
InChIInChI=1S/C7H9BO2.C5H6O/c1-6-2-4-7(5-3-6)8(9)10;1-5-3-2-4-6-5/h2-5,9-10H,1H3;2-4H,1H3
InChIKeyNAWRHKREWJXZQY-UHFFFAOYSA-N
XLogP1.26
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.06
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;(4-methylphenyl)boronic acid;1,4-xylene
CID 160827114
(4-methylphenyl)boronic acid;sulfur monoxide
CID 177162052
ethene;2-methylfuran
CID 67469652
2-methylfuran;propane
CID 142817027
1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
CID 158098568
2-methylfuran;propan-1-ol
CID 158398169
benzoic acid;(4-methylphenyl)boronic acid
CID 159146186
furan-2-ylmethanol;2-methylfuran
CID 174421035
methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid
CID 157133713
(4-methylphenyl)boronic acid;1H-pyrazole
CID 154809862
bis(4-methylphenyl)borinic acid;methane
CID 158859792
(4-methylphenyl)-phenylborinic acid
CID 143940886

Frequently Asked Questions

What is the IUPAC name of 2-methylfuran;(4-methylphenyl)boronic acid?
The IUPAC name of 2-methylfuran;(4-methylphenyl)boronic acid (CID 159728108) is 2-methylfuran;(4-methylphenyl)boronic acid.
What is the SMILES notation for 2-methylfuran;(4-methylphenyl)boronic acid?
The canonical SMILES for 2-methylfuran;(4-methylphenyl)boronic acid is Cc1ccc(B(O)O)cc1.Cc1ccco1.
What is the InChIKey of 2-methylfuran;(4-methylphenyl)boronic acid?
The InChIKey is NAWRHKREWJXZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO2.C5H6O/c1-6-2-4-7(5-3-6)8(9)10;1-5-3-2-4-6-5/h2-5,9-10H,1H3;2-4H,1H3.
What are the key properties of 2-methylfuran;(4-methylphenyl)boronic acid?
2-methylfuran;(4-methylphenyl)boronic acid has a molecular weight of 218.06 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylfuran;(4-methylphenyl)boronic acid is sourced from PubChem (CID 159728108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).